[(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate

C18H19ClO2 — CID 71613654

IUPAC[(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate
SMILESCC(=O)O[C@H](c1ccc(Cl)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H19ClO2/c1-12(2)14-4-6-15(7-5-14)18(21-13(3)20)16-8-10-17(19)11-9-16/h4-12,18H,1-3H3/t18-/m0/s1
InChIKeyLSYPUMTYQIUCBK-SFHVURJKSA-N
MW302.80 g/mol
LogP5.12
Rot. Bonds4

About [(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate

[(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate (PubChem CID 71613654) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is [(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate.

Molecular Properties

Compound Name[(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate
PubChem CID71613654
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name[(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate
SMILESCC(=O)O[C@H](c1ccc(Cl)cc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H19ClO2/c1-12(2)14-4-6-15(7-5-14)18(21-13(3)20)16-8-10-17(19)11-9-16/h4-12,18H,1-3H3/t18-/m0/s1
InChIKeyLSYPUMTYQIUCBK-SFHVURJKSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.80
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate?
The IUPAC name of [(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate (CID 71613654) is [(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate.
What is the SMILES notation for [(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate?
The canonical SMILES for [(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate is CC(=O)O[C@H](c1ccc(Cl)cc1)c1ccc(C(C)C)cc1.
What is the InChIKey of [(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate?
The InChIKey is LSYPUMTYQIUCBK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-12(2)14-4-6-15(7-5-14)18(21-13(3)20)16-8-10-17(19)11-9-16/h4-12,18H,1-3H3/t18-/m0/s1.
What are the key properties of [(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate?
[(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate has a molecular weight of 302.80 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-chlorophenyl)-(4-propan-2-ylphenyl)methyl] acetate is sourced from PubChem (CID 71613654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).